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Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50026023   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50248926
PNG
(3-((1-(4-chlorobenzyl)piperidin-4-yl)methyl)benzo[...)
Show SMILES Clc1ccc(CN2CCC(Cn3c4ccccc4oc3=O)CC2)cc1
Show InChI InChI=1S/C20H21ClN2O2/c21-17-7-5-15(6-8-17)13-22-11-9-16(10-12-22)14-23-18-3-1-2-4-19(18)25-20(23)24/h1-8,16H,9-14H2
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0.100n/an/an/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane


Eur J Med Chem 44: 124-30 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.011
BindingDB Entry DOI: 10.7270/Q2639PHX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50248955
PNG
(3-((1-(4-methylbenzyl)piperidin-4-yl)methyl)benzo[...)
Show SMILES Cc1ccc(CN2CCC(Cn3c4ccccc4oc3=O)CC2)cc1
Show InChI InChI=1S/C21H24N2O2/c1-16-6-8-17(9-7-16)14-22-12-10-18(11-13-22)15-23-19-4-2-3-5-20(19)25-21(23)24/h2-9,18H,10-15H2,1H3
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2.90n/an/an/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane


Eur J Med Chem 44: 124-30 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.011
BindingDB Entry DOI: 10.7270/Q2639PHX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50248905
PNG
(3-((1-benzylpiperidin-4-yl)methyl)benzo[d]oxazol-2...)
Show SMILES O=c1oc2ccccc2n1CC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C20H22N2O2/c23-20-22(18-8-4-5-9-19(18)24-20)15-17-10-12-21(13-11-17)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2
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3.60n/an/an/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane


Eur J Med Chem 44: 124-30 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.011
BindingDB Entry DOI: 10.7270/Q2639PHX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50248929
PNG
(3-[[1-(4-Fluorobenzyl)piperidin-4-yl]methyl]benzo[...)
Show SMILES Fc1ccc(CN2CCC(Cn3c4ccccc4oc3=O)CC2)cc1
Show InChI InChI=1S/C20H21FN2O2/c21-17-7-5-15(6-8-17)13-22-11-9-16(10-12-22)14-23-18-3-1-2-4-19(18)25-20(23)24/h1-8,16H,9-14H2
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3.90n/an/an/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane


Eur J Med Chem 44: 124-30 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.011
BindingDB Entry DOI: 10.7270/Q2639PHX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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5.70n/an/an/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane


Eur J Med Chem 44: 124-30 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.011
BindingDB Entry DOI: 10.7270/Q2639PHX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50035131
PNG
((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...)
Show SMILES C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C(C)C
Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1
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15n/an/an/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane


Eur J Med Chem 44: 124-30 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.011
BindingDB Entry DOI: 10.7270/Q2639PHX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50248928
PNG
(3-[[1-(2-Fluorobenzyl)piperidin-4-yl]methyl]benzo[...)
Show SMILES Fc1ccccc1CN1CCC(Cn2c3ccccc3oc2=O)CC1
Show InChI InChI=1S/C20H21FN2O2/c21-17-6-2-1-5-16(17)14-22-11-9-15(10-12-22)13-23-18-7-3-4-8-19(18)25-20(23)24/h1-8,15H,9-14H2
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23n/an/an/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane


Eur J Med Chem 44: 124-30 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.011
BindingDB Entry DOI: 10.7270/Q2639PHX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50248956
PNG
(3-((1-(2,4-dimethylbenzyl)piperidin-4-yl)methyl)be...)
Show SMILES Cc1ccc(CN2CCC(Cn3c4ccccc4oc3=O)CC2)c(C)c1
Show InChI InChI=1S/C22H26N2O2/c1-16-7-8-19(17(2)13-16)15-23-11-9-18(10-12-23)14-24-20-5-3-4-6-21(20)26-22(24)25/h3-8,13,18H,9-12,14-15H2,1-2H3
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30n/an/an/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane


Eur J Med Chem 44: 124-30 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.011
BindingDB Entry DOI: 10.7270/Q2639PHX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50248930
PNG
(3-((1-(2-methylbenzyl)piperidin-4-yl)methyl)benzo[...)
Show SMILES Cc1ccccc1CN1CCC(Cn2c3ccccc3oc2=O)CC1
Show InChI InChI=1S/C21H24N2O2/c1-16-6-2-3-7-18(16)15-22-12-10-17(11-13-22)14-23-19-8-4-5-9-20(19)25-21(23)24/h2-9,17H,10-15H2,1H3
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33n/an/an/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane


Eur J Med Chem 44: 124-30 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.011
BindingDB Entry DOI: 10.7270/Q2639PHX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50248906
PNG
(3-((1-(2-chlorobenzyl)piperidin-4-yl)methyl)benzo[...)
Show SMILES Clc1ccccc1CN1CCC(Cn2c3ccccc3oc2=O)CC1
Show InChI InChI=1S/C20H21ClN2O2/c21-17-6-2-1-5-16(17)14-22-11-9-15(10-12-22)13-23-18-7-3-4-8-19(18)25-20(23)24/h1-8,15H,9-14H2
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61n/an/an/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane


Eur J Med Chem 44: 124-30 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.011
BindingDB Entry DOI: 10.7270/Q2639PHX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM81982
PNG
(CAS_97-39-2 | DITOLYLGUANIDINE | DTG | Di-o-tolylg...)
Show SMILES Cc1ccccc1NC(N)=Nc1ccccc1C
Show InChI InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)
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180n/an/an/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane


Eur J Med Chem 44: 124-30 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.011
BindingDB Entry DOI: 10.7270/Q2639PHX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50248927
PNG
(3-((1-(2,4-dichlorobenzyl)piperidin-4-yl)methyl)be...)
Show SMILES Clc1ccc(CN2CCC(Cn3c4ccccc4oc3=O)CC2)c(Cl)c1
Show InChI InChI=1S/C20H20Cl2N2O2/c21-16-6-5-15(17(22)11-16)13-23-9-7-14(8-10-23)12-24-18-3-1-2-4-19(18)26-20(24)25/h1-6,11,14H,7-10,12-13H2
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258n/an/an/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane


Eur J Med Chem 44: 124-30 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.011
BindingDB Entry DOI: 10.7270/Q2639PHX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50248958
PNG
(3-((1-(biphenyl-4-ylmethyl)piperidin-4-yl)methyl)b...)
Show SMILES O=c1oc2ccccc2n1CC1CCN(Cc2ccc(cc2)-c2ccccc2)CC1
Show InChI InChI=1S/C26H26N2O2/c29-26-28(24-8-4-5-9-25(24)30-26)19-21-14-16-27(17-15-21)18-20-10-12-23(13-11-20)22-6-2-1-3-7-22/h1-13,21H,14-19H2
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394n/an/an/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane


Eur J Med Chem 44: 124-30 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.011
BindingDB Entry DOI: 10.7270/Q2639PHX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50248959
PNG
(3-((1-(naphthalen-1-ylmethyl)piperidin-4-yl)methyl...)
Show SMILES O=c1oc2ccccc2n1CC1CCN(Cc2cccc3ccccc23)CC1
Show InChI InChI=1S/C24H24N2O2/c27-24-26(22-10-3-4-11-23(22)28-24)16-18-12-14-25(15-13-18)17-20-8-5-7-19-6-1-2-9-21(19)20/h1-11,18H,12-17H2
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1.06E+3n/an/an/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane


Eur J Med Chem 44: 124-30 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.011
BindingDB Entry DOI: 10.7270/Q2639PHX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50248957
PNG
(3-((1-(2,4,6-trimethylbenzyl)piperidin-4-yl)methyl...)
Show SMILES Cc1cc(C)c(CN2CCC(Cn3c4ccccc4oc3=O)CC2)c(C)c1
Show InChI InChI=1S/C23H28N2O2/c1-16-12-17(2)20(18(3)13-16)15-24-10-8-19(9-11-24)14-25-21-6-4-5-7-22(21)27-23(25)26/h4-7,12-13,19H,8-11,14-15H2,1-3H3
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6.23E+3n/an/an/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane


Eur J Med Chem 44: 124-30 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.011
BindingDB Entry DOI: 10.7270/Q2639PHX
More data for this
Ligand-Target Pair